OPIUM generated Ba potential 56.00000 10.00000 050518 zatom,zion,pspdat 6 11 3 3 1148 0.00000 pspcod,pspxc,lmax,lloc,mmax,r2well 0.00000 0.00000 0.00000 rchrg,fchrg,qchrg 5 --- reserved for future features 6 --- reserved for future features 7 --- Here follows the cpi file in the fhi98pp format - 10.000000000 4 0.0000 0.0000 0.0000 0.0000 0.0000 .00e+00 .00e+00 0.0000 .00e+00 .00e+00 0.0000 .00e+00 .00e+00 0.0000 .00e+00 .00e+00 0.0000 .00e+00 .00e+00 0.0000 .00e+00 .00e+00 0.0000 .00e+00 .00e+00 0.0000 .00e+00 .00e+00 0.0000 .00e+00 .00e+00 1148 1.013084867359809e+00 1 2.613789792873552e-05 6.567934306976676e-07 9.864096085642986e+01 2 2.647990885619725e-05 6.653874860403326e-07 9.864157018280339e+01 3 2.682639495128043e-05 6.740939934739110e-07 9.864217439525933e+01 4 2.717741477095979e-05 6.829144244197596e-07 9.864320458889595e+01 5 2.753302763842031e-05 6.918502695526152e-07 9.864425980899951e+01 6 2.789329365308300e-05 7.009030390525228e-07 9.864533794854219e+01 7 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6.516195140038667e+01 0.000000000000000e+00 -1.534637896056112e-01 1135 6.601458689136705e+01 0.000000000000000e+00 -1.514816720197901e-01 1136 6.687837900465318e+01 0.000000000000000e+00 -1.495251551970814e-01 1137 6.775347372316811e+01 0.000000000000000e+00 -1.475939084814854e-01 1138 6.864001894000207e+01 0.000000000000000e+00 -1.456876054877105e-01 1139 6.953816448340677e+01 0.000000000000000e+00 -1.438059240460137e-01 1140 7.044806214211674e+01 0.000000000000000e+00 -1.419485461477526e-01 1141 7.136986569100192e+01 0.000000000000000e+00 -1.401151578916418e-01 1142 7.230373091705620e+01 0.000000000000000e+00 -1.383054494307020e-01 1143 7.324981564572521e+01 0.000000000000000e+00 -1.365191149198966e-01 1144 7.420827976758000e+01 0.000000000000000e+00 -1.347558524644414e-01 1145 7.517928526533836e+01 0.000000000000000e+00 -1.330153640687846e-01 1146 7.616299624124058e+01 0.000000000000000e+00 -1.312973555862449e-01 1147 7.715957894478284e+01 0.000000000000000e+00 -1.296015366692997e-01 1148 7.816920180081405e+01 0.000000000000000e+00 -1.279276207205158e-01 ############################################################ # Opium Parameter File # ############################################################ [Atom] Ba # chem symbol 13 # norb: number of orbitals 100 2.00 -13.0 # reference configuration 200 2.00 -1.4 # reference configuration 210 6.00 -0.4 # reference configuration 300 2.00 -0.1 # reference configuration 310 6.00 -13.0 # reference configuration 320 10.00 -1.4 # reference configuration 400 2.00 -0.4 # reference configuration 410 6.00 -0.1 # reference configuration 420 10.00 -1.4 # reference configuration 500 2.00 -0.1 # reference configuration 510 6.00 -0.1 # reference configuration 520 0.00 -1.4 # reference configuration 600 0.00 -1.0 [Pseudo] 4 1.85 1.78 1.83 1.81 opt [Optinfo] 7.07 10 # rc[a.u.] Qc[sqrt(Ry)] Nb 7.07 10 # rc[a.u.] Qc[sqrt(Ry)] Nb 7.07 10 # rc[a.u.] Qc[sqrt(Ry)] Nb 7.07 10 [Configs] 3 # number of valence configurations # 500 2.00 -1.4 # test configuration 510 6.00 -0.4 # test configuration 520 0.00 -0.4 # test configuration 600 0.00 -0.4 # 500 2.00 -1.4 # test configuration 510 6.00 -0.4 # test configuration 520 0.00 -0.4 # test configuration 600 1.00 -0.4 # 500 2.00 -1.4 # test configuration 510 6.00 -0.4 # test configuration 520 0.00 -0.4 # test configuration 600 2.00 -0.4 [XC] gga [Relativity] srl # nrl / srl / frl [KBdesign] s # local orbital 1 # number of aug. operators au 0.1 1.68 2.05 # unit(gp or au) left right height(Ry) ############################################################